第一性原理对XMgn(X=B,Al, n=1—12)团簇的几何结构和电子性质的研究

利用密度泛函理论(DFT)的B3PW91方法，在6-311G水平上对BMg_n,AlMg_n(n=1—12)团簇进行了几何结构优化和电子性质分析. 发现随着原子个数的增加, B原子进入镁团簇的内部, 而AlMg_n和镁团簇有相似的生长模式. B，Al原子的掺杂均能使镁团簇的平均结合能增大，稳定性增强, BMg_n，AlMg_n关键词： 密度泛函理论 最低能量结构 n和AlMg_n团簇')" href="#">BMg_n和AlMg_n团簇 NBO电荷布居

Density functional theory study of structures and electronic properties of XMgn ( X = B, AI, n = 1-12) clusters

Geometry optimization and electronic properties of BMg_n, AlMg_n(n=1—12) clusters have been studied based on density functional theory (DFT). With the increase of the number of Mg atoms, the boron atom gradually comes into the interior of the Mg_n cluster. However, the growth patterns of AlMg_n clusters are similar to that of magnesium clusters. Doping of a B or Al atom makes the average binding energy higher and the stability enhanced. The atomic configuration plays a dominant role in the stability of B, Al atom doped magnesium clusters. The induction of B, Al atoms makes the NBO charge population of host magnesium clusters obviously altered. The peak of the average NBO charges population of 3p orbital of Mg atoms in AlMg_n clusters is in agreement with the stability of AlMg_n (n=1—12) clusters.